LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# ReaxFF potential for RDX system
# this run is equivalent to reax/in.reax.rdx

units		real

atom_style	charge
read_data	data.rdx
  orthogonal box = (35 35 35) to (48 48 48)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  21 atoms

pair_style      reax/c control.reax_c.rdx
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reax/c

variable eb  	 equal c_reax[1]
variable ea  	 equal c_reax[2]
variable elp 	 equal c_reax[3]
variable emol 	 equal c_reax[4]
variable ev 	 equal c_reax[5]
variable epen 	 equal c_reax[6]
variable ecoa 	 equal c_reax[7]
variable ehb 	 equal c_reax[8]
variable et 	 equal c_reax[9]
variable eco 	 equal c_reax[10]
variable ew 	 equal c_reax[11]
variable ep 	 equal c_reax[12]
variable efi 	 equal c_reax[13]
variable eqeq 	 equal c_reax[14]

neighbor	2.5 bin
neigh_modify	every 10 delay 0 check no

fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

thermo		10
thermo_style 	custom step temp epair etotal press 		v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa 		v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq

timestep	1.0

#dump		1 all atom 10 dump.reaxc.rdx

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

run		100
Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 10.37 | 11.76 | 13.34 Mbytes
Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq 
       0            0   -1884.3081   -1884.3081    27186.178   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79988            0    168.88453 
      10    1288.6115   -1989.6644   -1912.8422   -19456.354   -2734.6769    -15.60722    0.2017796            0    54.629558    3.1252286     -77.7067            0    14.933902   -5.8108544    843.92073   -180.43321            0    107.75934 
      20    538.95818   -1942.7037   -1910.5731   -10725.623   -2803.7394    7.9078307  0.077926702            0     81.61005   0.22951942   -57.557107            0    30.331206   -10.178049     878.9901   -159.68951            0    89.313749 
      30    463.09514   -1933.5765   -1905.9685   -33255.525    -2749.859   -8.0154737  0.027628797            0    81.627408   0.11972402   -50.262283            0     20.82031   -9.6327021    851.88715   -149.49499            0    79.205724 
      40    885.49412   -1958.9125   -1906.1227   -4814.6606   -2795.6439     9.150622   0.13747487            0    70.948029   0.24360517   -57.862679            0    19.076509   -11.141214     873.7389   -159.99392            0    92.434078 
      50    861.16393     -1954.46   -1903.1207   -1896.7323   -2784.8449    3.8270197    0.1579328            0    79.851743    3.3492115   -78.066132            0    32.628992   -7.9565379    872.81841   -190.98568            0    114.75996 
      60    1167.7846   -1971.8432   -1902.2243   -3482.8111   -2705.8633   -17.121657    0.2274907            0    44.507681    7.8560366   -74.788989            0    16.256493   -4.6046537     835.8305   -188.33687            0     114.1941 
      70    1439.9942   -1989.3023   -1903.4554    23845.444   -2890.7894    31.958784   0.26671721            0    85.758586    3.1803655   -71.002918            0    24.357158   -10.311304    905.86792   -175.38481            0    106.79657 
      80     502.3975   -1930.7546   -1900.8036   -20356.439   -2703.8105   -18.662812   0.11286123            0     99.80391    2.0329293   -76.171334            0    19.236803   -6.2786439    826.47397   -166.03141            0    92.539551 
      90    749.09048   -1946.9837   -1902.3258    17798.718   -2863.7582    42.068719   0.24338057            0    96.181773   0.96183581   -69.955529            0    24.615414   -11.582758    903.68862    -190.1384            0    120.69139 
     100    1109.6999   -1968.5875   -1902.4314   -4490.3728   -2755.8964   -7.1231468   0.21757685            0    61.806149    7.0826648   -75.645428            0    20.115002   -6.2371958    863.56343   -198.56957            0    122.09942 
Loop time of 0.329552 on 4 procs for 100 steps with 21 atoms

Performance: 26.217 ns/day, 0.915 hours/ns, 303.443 timesteps/s
96.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.26372    | 0.26499    | 0.26754    |   0.3 | 80.41
Neigh   | 0.0045478  | 0.0062494  | 0.0076699  |   1.5 |  1.90
Comm    | 0.0041637  | 0.0064691  | 0.0080271  |   1.8 |  1.96
Output  | 0.00054169 | 0.00056636 | 0.00060368 |   0.0 |  0.17
Modify  | 0.049433   | 0.051134   | 0.05311    |   0.6 | 15.52
Other   |            | 0.000141   |            |       |  0.04

Nlocal:    5.25 ave 15 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost:    355.5 ave 432 max 282 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:    298.75 ave 822 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1

Total # of neighbors = 1195
Ave neighs/atom = 56.9048
Neighbor list builds = 10
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:00
